2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C27H29N5O5S2 — CID 100791310

IUPAC2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29N5O5S2/c1-36-23-14-13-22(17-24(23)37-2)39(34,35)32(18-20-9-5-3-6-10-20)19-25(33)28-15-16-38-27-29-26(30-31-27)21-11-7-4-8-12-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyXVGWFBJWRXNPPJ-UHFFFAOYSA-N
MW567.69 g/mol
LogP3.59
Rot. Bonds13

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100791310) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100791310
Molecular FormulaC27H29N5O5S2
Molecular Weight567.69 g/mol
Exact Mass567.16
IUPAC Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29N5O5S2/c1-36-23-14-13-22(17-24(23)37-2)39(34,35)32(18-20-9-5-3-6-10-20)19-25(33)28-15-16-38-27-29-26(30-31-27)21-11-7-4-8-12-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyXVGWFBJWRXNPPJ-UHFFFAOYSA-N
XLogP3.59
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100796478
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
CID 126081614
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795005
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100797688
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100791310) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)Cc2ccccc2)cc1OC.
What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is XVGWFBJWRXNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S2/c1-36-23-14-13-22(17-24(23)37-2)39(34,35)32(18-20-9-5-3-6-10-20)19-25(33)28-15-16-38-27-29-26(30-31-27)21-11-7-4-8-12-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 567.69 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100791310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).